REMARK Name = BDB046122 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.031 0.184 0.293 0.00 0.00 +0.048 A ATOM 2 C LIG 1 0.296 0.982 -0.613 0.00 0.00 +0.083 A ATOM 3 C LIG 1 -1.007 1.415 -0.284 0.00 0.00 +0.062 A ATOM 4 C LIG 1 -1.588 1.069 0.931 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -0.861 0.283 1.821 0.00 0.00 +0.047 A ATOM 6 C LIG 1 0.430 -0.155 1.509 0.00 0.00 +0.028 A ENDROOT BRANCH 1 9 ATOM 7 O LIG 1 3.037 -1.438 1.842 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 3.205 -1.022 0.702 0.00 0.00 +0.250 C ATOM 9 N LIG 1 2.334 -0.257 -0.044 0.00 0.00 -0.281 N ATOM 10 H LIG 1 2.651 0.045 -0.966 0.00 0.00 +0.155 HD BRANCH 8 11 ATOM 11 C LIG 1 4.517 -1.295 0.061 0.00 0.00 +0.055 A ATOM 12 C LIG 1 4.665 -1.783 -1.245 0.00 0.00 +0.054 A ATOM 13 CL LIG 1 3.324 -2.171 -2.263 0.00 0.00 -0.083 Cl ATOM 14 C LIG 1 5.944 -2.009 -1.765 0.00 0.00 +0.040 A ATOM 15 C LIG 1 7.070 -1.761 -0.981 0.00 0.00 +0.042 A ATOM 16 CL LIG 1 8.638 -2.041 -1.627 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 6.934 -1.296 0.325 0.00 0.00 +0.021 A ATOM 18 C LIG 1 5.659 -1.068 0.847 0.00 0.00 +0.016 A ENDBRANCH 8 11 ENDBRANCH 1 9 BRANCH 2 19 ATOM 19 C LIG 1 0.789 1.429 -1.947 0.00 0.00 +0.339 C ATOM 20 O LIG 1 0.139 2.053 -2.767 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 O LIG 1 2.068 1.099 -2.216 0.00 0.00 -0.477 OA ATOM 22 H LIG 1 2.200 1.470 -3.117 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 2 19 BRANCH 4 23 ATOM 23 O LIG 1 -2.833 1.414 1.368 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 -3.668 2.233 0.542 0.00 0.00 +0.234 C BRANCH 24 25 ATOM 25 C LIG 1 -4.429 1.411 -0.503 0.00 0.00 +0.083 C BRANCH 25 26 ATOM 26 C LIG 1 -5.494 0.551 0.118 0.00 0.00 -0.007 A ATOM 27 S LIG 1 -7.122 1.083 0.160 0.00 0.00 -0.101 S ATOM 28 C LIG 1 -7.633 -0.343 0.954 0.00 0.00 +0.045 A ATOM 29 C LIG 1 -6.588 -1.209 1.184 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -5.352 -0.693 0.701 0.00 0.00 +0.011 A ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 8